(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C41H78NO9P — CID 52926219

About (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 52926219) has the molecular formula C41H78NO9P and a molecular weight of 760.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 52926219
• Molecular Formula: C41H78NO9P
• Molecular Weight: 760.05 g/mol
• Exact Mass: 759.54
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C41H78NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,32,34,38-39H,3-15,17,19-31,33,35-37,42H2,1-2H3,(H,44,45)(H,46,47)/b18-16-,34-32-/t38-,39+/m1/s1
• InChIKey: HENYYOOISBZJSF-ZXDUGIJDSA-N
• XLogP: 11.49
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.05
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 52926219) is (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is HENYYOOISBZJSF-ZXDUGIJDSA-N. The full InChI is InChI=1S/C41H78NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,32,34,38-39H,3-15,17,19-31,33,35-37,42H2,1-2H3,(H,44,45)(H,46,47)/b18-16-,34-32-/t38-,39+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 760.05 g/mol, XLogP of 11.49, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 52926219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).